1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine

C12H9ClFN3O2 — CID 62508111

IUPAC1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H9ClFN3O2/c13-7-1-3-9(14)12(5-7)16-11-4-2-8(17(18)19)6-10(11)15/h1-6,16H,15H2
InChIKeyYNNPQVGBSAGIQC-UHFFFAOYSA-N
MW281.67 g/mol
LogP3.71
Rot. Bonds3

About 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine

1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 62508111) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
PubChem CID62508111
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC Name1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H9ClFN3O2/c13-7-1-3-9(14)12(5-7)16-11-4-2-8(17(18)19)6-10(11)15/h1-6,16H,15H2
InChIKeyYNNPQVGBSAGIQC-UHFFFAOYSA-N
XLogP3.71
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-4-nitroanilino)-4-chlorophenol;hydrochloride
CID 19771126
1-N-(2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079927
1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 107526907
1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079880
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079971
3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide
CID 43438429
1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
2-hydrazinyl-5-nitroaniline
CID 130769325
1-N-(2,5-dibromophenyl)-4-nitrobenzene-1,2-diamine
CID 62507466
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine (CID 62508111) is 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1Nc1cc(Cl)ccc1F.
What is the InChIKey of 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is YNNPQVGBSAGIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c13-7-1-3-9(14)12(5-7)16-11-4-2-8(17(18)19)6-10(11)15/h1-6,16H,15H2.
What are the key properties of 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine?
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 281.67 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 62508111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).